CID 160943724

C49H69BN13O11S — CID 160943724

IUPAC—
SMILESCC.CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(OC2C[C@@H]3C[C@@H]3C2)nc(N)c1[N+](=O)[O-].CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-].[B]=N
InChIInChI=1S/C26H34N6O5.C21H28N6O6S.C2H6.BHN/c1-2-36-22(33)16-31(15-18-7-5-6-17(10-18)14-30-8-3-4-9-30)25-23(32(34)35)24(27)28-26(29-25)37-21-12-19-11-20(19)13-21;1-3-33-17(28)14-26(13-16-8-6-7-15(11-16)12-25-9-4-5-10-25)20-18(27(29)30)19(22)23-21(24-20)34(2,31)32;2*1-2/h5-7,10,19-21H,2-4,8-9,11-16H2,1H3,(H2,27,28,29);6-8,11H,3-5,9-10,12-14H2,1-2H3,(H2,22,23,24);1-2H3;2H/t19-,20+,21?;;;
InChIKeyKYVJRBSCZNHGMN-UORWIBATSA-N
MW1059.05 g/mol
LogP5.79
Rot. Bonds21

About CID 160943724

CID 160943724 (PubChem CID 160943724) has the molecular formula C49H69BN13O11S and a molecular weight of 1059.05 g/mol.

Molecular Properties

Compound NameCID 160943724
PubChem CID160943724
Molecular FormulaC49H69BN13O11S
Molecular Weight1059.05 g/mol
Exact Mass1058.51
IUPAC Name—
SMILESCC.CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(OC2C[C@@H]3C[C@@H]3C2)nc(N)c1[N+](=O)[O-].CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-].[B]=N
InChIInChI=1S/C26H34N6O5.C21H28N6O6S.C2H6.BHN/c1-2-36-22(33)16-31(15-18-7-5-6-17(10-18)14-30-8-3-4-9-30)25-23(32(34)35)24(27)28-26(29-25)37-21-12-19-11-20(19)13-21;1-3-33-17(28)14-26(13-16-8-6-7-15(11-16)12-25-9-4-5-10-25)20-18(27(29)30)19(22)23-21(24-20)34(2,31)32;2*1-2/h5-7,10,19-21H,2-4,8-9,11-16H2,1H3,(H2,27,28,29);6-8,11H,3-5,9-10,12-14H2,1-2H3,(H2,22,23,24);1-2H3;2H/t19-,20+,21?;;;
InChIKeyKYVJRBSCZNHGMN-UORWIBATSA-N
XLogP5.79
TPSA322.66 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.05
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 158535207
CID 158535207
ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 89052846
ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 158216631
carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium
CID 159592771
ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 163429956
ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 89445604
ethyl 2-[[6-(aminodiazenyl)-2-butoxy-5-nitropyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 126582031
(4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate
CID 160627341
4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane
CID 158859748
ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride
CID 162308948
ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate
CID 118671210
potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;methane;fluoride
CID 158297819

Frequently Asked Questions

What is the IUPAC name of CID 160943724?
The IUPAC name of CID 160943724 (CID 160943724) is not available.
What is the SMILES notation for CID 160943724?
The canonical SMILES for CID 160943724 is CC.CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(OC2C[C@@H]3C[C@@H]3C2)nc(N)c1[N+](=O)[O-].CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-].[B]=N.
What is the InChIKey of CID 160943724?
The InChIKey is KYVJRBSCZNHGMN-UORWIBATSA-N. The full InChI is InChI=1S/C26H34N6O5.C21H28N6O6S.C2H6.BHN/c1-2-36-22(33)16-31(15-18-7-5-6-17(10-18)14-30-8-3-4-9-30)25-23(32(34)35)24(27)28-26(29-25)37-21-12-19-11-20(19)13-21;1-3-33-17(28)14-26(13-16-8-6-7-15(11-16)12-25-9-4-5-10-25)20-18(27(29)30)19(22)23-21(24-20)34(2,31)32;2*1-2/h5-7,10,19-21H,2-4,8-9,11-16H2,1H3,(H2,27,28,29);6-8,11H,3-5,9-10,12-14H2,1-2H3,(H2,22,23,24);1-2H3;2H/t19-,20+,21?;;;.
What are the key properties of CID 160943724?
CID 160943724 has a molecular weight of 1059.05 g/mol, XLogP of 5.79, 21 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160943724 is sourced from PubChem (CID 160943724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).