N-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide

C21H30N6O4 — CID 143029127

IUPACN-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
SMILESCCc1cc(C(=O)N(CC(O)[C@H](CN)N=O)c2ccnc(NC(C)C)n2)ccc1OC
InChIInChI=1S/C21H30N6O4/c1-5-14-10-15(6-7-18(14)31-4)20(29)27(12-17(28)16(11-22)26-30)19-8-9-23-21(25-19)24-13(2)3/h6-10,13,16-17,28H,5,11-12,22H2,1-4H3,(H,23,24,25)/t16-,17?/m0/s1
InChIKeyAVPAONNXSXJOOK-BHWOMJMDSA-N
MW430.51 g/mol
LogP1.97
Rot. Bonds11

About N-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide

N-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide (PubChem CID 143029127) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
PubChem CID143029127
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC NameN-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
SMILESCCc1cc(C(=O)N(CC(O)[C@H](CN)N=O)c2ccnc(NC(C)C)n2)ccc1OC
InChIInChI=1S/C21H30N6O4/c1-5-14-10-15(6-7-18(14)31-4)20(29)27(12-17(28)16(11-22)26-30)19-8-9-23-21(25-19)24-13(2)3/h6-10,13,16-17,28H,5,11-12,22H2,1-4H3,(H,23,24,25)/t16-,17?/m0/s1
InChIKeyAVPAONNXSXJOOK-BHWOMJMDSA-N
XLogP1.97
TPSA143.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide (CID 143029127) is N-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide is CCc1cc(C(=O)N(CC(O)[C@H](CN)N=O)c2ccnc(NC(C)C)n2)ccc1OC.
What is the InChIKey of N-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
The InChIKey is AVPAONNXSXJOOK-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-5-14-10-15(6-7-18(14)31-4)20(29)27(12-17(28)16(11-22)26-30)19-8-9-23-21(25-19)24-13(2)3/h6-10,13,16-17,28H,5,11-12,22H2,1-4H3,(H,23,24,25)/t16-,17?/m0/s1.
What are the key properties of N-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
N-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide has a molecular weight of 430.51 g/mol, XLogP of 1.97, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-amino-2-hydroxy-3-nitrosobutyl]-3-ethyl-4-methoxy-N-[2-(propan-2-ylamino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 143029127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).