N-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide

C23H27N9O4 — CID 174593234

IUPACN-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2c(COCc3ccccc3)nc(N(N)C(N)=O)nc2N(N)C(N)=O)cc1
InChIInChI=1S/C23H27N9O4/c1-2-18(33)28-16-10-8-15(9-11-16)19-17(13-36-12-14-6-4-3-5-7-14)29-23(32(27)22(25)35)30-20(19)31(26)21(24)34/h3-11H,2,12-13,26-27H2,1H3,(H2,24,34)(H2,25,35)(H,28,33)
InChIKeyOMBXZRRVEZQJJV-UHFFFAOYSA-N
MW493.53 g/mol
LogP1.73
Rot. Bonds9

About N-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide

N-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide (PubChem CID 174593234) has the molecular formula C23H27N9O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is N-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide
PubChem CID174593234
Molecular FormulaC23H27N9O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC NameN-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2c(COCc3ccccc3)nc(N(N)C(N)=O)nc2N(N)C(N)=O)cc1
InChIInChI=1S/C23H27N9O4/c1-2-18(33)28-16-10-8-15(9-11-16)19-17(13-36-12-14-6-4-3-5-7-14)29-23(32(27)22(25)35)30-20(19)31(26)21(24)34/h3-11H,2,12-13,26-27H2,1H3,(H2,24,34)(H2,25,35)(H,28,33)
InChIKeyOMBXZRRVEZQJJV-UHFFFAOYSA-N
XLogP1.73
TPSA208.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide
CID 11178863
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide
CID 11846799
4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide
CID 11155398
N-[4-[(2-phenylacetyl)amino]phenyl]propanamide
CID 1274275
N-(4-anthracen-9-ylphenyl)propanamide
CID 168954302
N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 661234
N-phenyl-2-phenylmethoxyacetamide
CID 15220156
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide
CID 122297755
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
2-amino-N-[4-(ethoxymethyl)phenyl]acetamide
CID 119340719
N-[4-[(2,2-diphenoxyacetyl)amino]phenyl]propanamide
CID 23913160
N-[4-[(2-aminoacetyl)amino]phenyl]propanamide
CID 43708679

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide?
The IUPAC name of N-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide (CID 174593234) is N-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide is CCC(=O)Nc1ccc(-c2c(COCc3ccccc3)nc(N(N)C(N)=O)nc2N(N)C(N)=O)cc1.
What is the InChIKey of N-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide?
The InChIKey is OMBXZRRVEZQJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O4/c1-2-18(33)28-16-10-8-15(9-11-16)19-17(13-36-12-14-6-4-3-5-7-14)29-23(32(27)22(25)35)30-20(19)31(26)21(24)34/h3-11H,2,12-13,26-27H2,1H3,(H2,24,34)(H2,25,35)(H,28,33).
What are the key properties of N-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide?
N-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide has a molecular weight of 493.53 g/mol, XLogP of 1.73, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide is sourced from PubChem (CID 174593234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).