(3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide

C16H23N9O3 — CID 53324205

IUPAC(3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide
SMILESCN(C(=O)C[C@@H](N)c1cccc(N=C(N)N)c1)C1CN=C(NC(N)=O)NC1=O
InChIInChI=1S/C16H23N9O3/c1-25(11-7-21-16(23-13(11)27)24-15(20)28)12(26)6-10(17)8-3-2-4-9(5-8)22-14(18)19/h2-5,10-11H,6-7,17H2,1H3,(H4,18,19,22)(H4,20,21,23,24,27,28)/t10-,11?/m1/s1
InChIKeyNHIPJXGMSMVCFO-NFJWQWPMSA-N
MW389.42 g/mol
LogP-2.04
Rot. Bonds5

About (3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide

(3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide (PubChem CID 53324205) has the molecular formula C16H23N9O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is (3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide
PubChem CID53324205
Molecular FormulaC16H23N9O3
Molecular Weight389.42 g/mol
Exact Mass389.19
IUPAC Name(3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide
SMILESCN(C(=O)C[C@@H](N)c1cccc(N=C(N)N)c1)C1CN=C(NC(N)=O)NC1=O
InChIInChI=1S/C16H23N9O3/c1-25(11-7-21-16(23-13(11)27)24-15(20)28)12(26)6-10(17)8-3-2-4-9(5-8)22-14(18)19/h2-5,10-11H,6-7,17H2,1H3,(H4,18,19,22)(H4,20,21,23,24,27,28)/t10-,11?/m1/s1
InChIKeyNHIPJXGMSMVCFO-NFJWQWPMSA-N
XLogP-2.04
TPSA207.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea
CID 10625155
N-cyclohexyl-2-[(4-ethylphenyl)amino]-6-oxo-3,4,5,6-tetrahydropyrimidine-4-carboxamide
CID 2969992
2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(3-methylphenyl)acetamide
CID 9552051
3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide;dihydrochloride
CID 9847166
(3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide
CID 53326583
Ac-Leu-Leu-Leu-Leu-Arg-Val-Lys-Phe(4-guanidino)-NH2
CID 76336044
H-D-Phe(4-guanidino)-Phe-NH2
CID 118717468
N-cyclohexyl-N-methyl-5-(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)pentanamide
CID 136142443
Ac-Leu-Leu-Leu-Leu-Arg-Val-Lys-Arg-Phe(4-guanidino)-NH2
CID 145984016
Ac-Leu-Leu-Leu-Leu-Arg-Val-Lys-Arg-Phe(4-NH2)-NH2
CID 145984298
Me-Ala-Phe(4-guanidino)-Pro-Phe-NH2
CID 145987251
2-(5-Acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-ylamino)-N-phenylacetamide (5a)
CID 137077438

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide?
The IUPAC name of (3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide (CID 53324205) is (3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide.
What is the SMILES notation for (3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide?
The canonical SMILES for (3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide is CN(C(=O)C[C@@H](N)c1cccc(N=C(N)N)c1)C1CN=C(NC(N)=O)NC1=O.
What is the InChIKey of (3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide?
The InChIKey is NHIPJXGMSMVCFO-NFJWQWPMSA-N. The full InChI is InChI=1S/C16H23N9O3/c1-25(11-7-21-16(23-13(11)27)24-15(20)28)12(26)6-10(17)8-3-2-4-9(5-8)22-14(18)19/h2-5,10-11H,6-7,17H2,1H3,(H4,18,19,22)(H4,20,21,23,24,27,28)/t10-,11?/m1/s1.
What are the key properties of (3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide?
(3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide has a molecular weight of 389.42 g/mol, XLogP of -2.04, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide is sourced from PubChem (CID 53324205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).