4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide

C19H19N7O2 — CID 58098627

IUPAC4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NCc3ccccc3)n2)c1
InChIInChI=1S/C19H19N7O2/c20-16(27)15-11-23-19(25-14-8-4-7-13(9-14)24-18(21)28)26-17(15)22-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H2,20,27)(H3,21,24,28)(H2,22,23,25,26)
InChIKeyPOOZEIYYVDSMKC-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.42
Rot. Bonds7

About 4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide

4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 58098627) has the molecular formula C19H19N7O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID58098627
Molecular FormulaC19H19N7O2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NCc3ccccc3)n2)c1
InChIInChI=1S/C19H19N7O2/c20-16(27)15-11-23-19(25-14-8-4-7-13(9-14)24-18(21)28)26-17(15)22-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H2,20,27)(H3,21,24,28)(H2,22,23,25,26)
InChIKeyPOOZEIYYVDSMKC-UHFFFAOYSA-N
XLogP2.42
TPSA148.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide (CID 58098627) is 4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide is NC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NCc3ccccc3)n2)c1.
What is the InChIKey of 4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is POOZEIYYVDSMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2/c20-16(27)15-11-23-19(25-14-8-4-7-13(9-14)24-18(21)28)26-17(15)22-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H2,20,27)(H3,21,24,28)(H2,22,23,25,26).
What are the key properties of 4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide?
4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 377.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 58098627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).